CID 135600400

21506-68-3

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC1=C(C(=O)NC(=N1)C2=CC=CC=C2)CCC(=O)O
InChI
InChI=1S/C14H14N2O3/c1-9-11(7-8-12(17)18)14(19)16-13(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)
InChIKey
AZSDDFMVTLSDGY-UHFFFAOYSA-N
Compound name
3-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

258.10043 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.107706 157.6
[M+Na]+ 281.089648 166.2
[M-H]- 257.093154 159.5
[M+NH4]+ 276.134253 170.3
[M+K]+ 297.063588 161.1
[M+H-H2O]+ 241.097690 149.2
[M+HCOO]- 303.098631 176.2
[M+CH3COO]- 317.114281 191.4
[M+Na-2H]- 279.075096 161.4
[M]+ 258.09988142 157.4
[M]- 258.10097858 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe